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| WoS | SCOPUS | Document Type | Document Title | Abstract | Authors | Affiliation | ResearcherID (WoS) | AuthorsID (SCOPUS) | Author Email(s) | Journal Name | JCR Abbreviation | ISSN | eISSN | Volume | Issue | WoS Edition | WoS Category | JCR Year | IF | JCR (%) | FWCI | FWCI Update Date | WoS Citation | SCOPUS Citation | Keywords (WoS) | KeywordsPlus (WoS) | Keywords (SCOPUS) | KeywordsPlus (SCOPUS) | Language | Publication Stage | Publication Year | Publication Date | DOI | JCR Link | DOI Link | WOS Link | SCOPUS Link |
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| ○ | ○ | Article | Extracellular Prdx1 mediates bacterial infection and inflammatory bone diseases | Aim: We aimed to determine the role of extracellular peroxiredoxin 1 (Prdx1) in the pathogenesis of bacterial infections and inflammatory bone disease.Materials and methods: We first investigated the role of Prdx1 using knockout mice. Next, we determined the role of extracellular Prdx1 in bacterial infections by using a neutralizing antibody against Prdx1. We finally investigated whether blockade of extracellular Prdx1 affected high-or low-grade inflammatory bone diseases using calvarial osteolysis, collagen-induced arthritis (CIA), and microgravity-induced bone loss in mouse models.Key findings: The lack of Prdx1 increased susceptibility to infections by Listeria monocytogenes or Escherichia coli. Prdx1 is released into the serum upon E. coli infection, and blockade of extracellular Prdx1 confers significant protection against bacterial infections. Our data suggested that circulating Prdx1 is increased by the development of osteolytic disease, and that blockade of extracellular Prdx1 exerts therapeutic effects against high-and low-grade inflammatory bone loss. In addition, the release of Prdx1 under inflammatory osteolytic conditions partly depends on non-canonical TIR-domain-containing adapter-inducing interferon-beta (TRIF)-caspase-11-gas-demin D (GSDMD) inflammasome pathways.Significance: Extracellular Prdx1 is involved in the development of bacterial infections and inflammatory bone disease. Thus, extracellular Prdx1 may represent a novel therapeutic target for bacterial infections or inflammatory osteolytic diseases. | Kang, Ju-Hee; Lee, Hwa-Yeong; Kim, Na-Young; Lee, Dong-seok; Yim, Mijung | Sookmyung Womens Univ, Coll Pharm, Seoul 140742, South Korea; Kyungpook Natl Univ, Coll Nat Sci, Sch Life Sci & Biotechnol, Daegu 41566, South Korea | Kim, Na/A-8115-2008; Kim, Se-Ho/IUP-3256-2023 | 56434883500; 57881023800; 59275598500; 57210068061; 57203258150 | myim@sookmyung.ac.kr; | LIFE SCIENCES | LIFE SCI | 0024-3205 | 1879-0631 | 333 | SCIE | MEDICINE, RESEARCH & EXPERIMENTAL;PHARMACOLOGY & PHARMACY | 2023 | 5.2 | 11.2 | 0.81 | 2025-06-25 | 4 | 4 | Extracellular Prdx1; Inflammation; Bacterial infection; Inflammatory bone disease | ACTIVATION; MECHANISMS; ROLES; MODEL | Bacterial infection; Extracellular Prdx1; Inflammation; Inflammatory bone disease | Animals; Bacterial Infections; Bone Diseases; Caspases; Escherichia coli; Mice; Peroxiredoxins; neutralizing antibody; peroxiredoxin 1; caspase; peroxiredoxin; Prdx1 protein, mouse; animal cell; animal experiment; animal model; animal tissue; Article; bacterial infection; bone disease; calvaria; collagen-induced arthritis; controlled study; Escherichia coli; infection sensitivity; inflammation; inflammatory bone disease; knockout mouse; Listeria monocytogenes; male; microgravity; mouse; nonhuman; osteolysis; pathogenesis; protein function; protein secretion; animal; bacterial infection; bone disease; metabolism | English | 2023 | 2023-11-15 | 10.1016/j.lfs.2023.122140 | 바로가기 | 바로가기 | 바로가기 | 바로가기 | ||
| ○ | Meeting Abstract | Factors associated with bout frequency in episodic cluster headache | Kim, Byung-Su; Lee, Mi Ji; Chung, Pil-Wook; Kim, Byung-Kun; Chu, Min Kyung; Park, Kwang-Yeol; Bae, Dae Woong; Song, Tae-Jin; Sohn, Jong-Hee; Oh, Kyungmi; Kim, Daeyoung; Kim, Jae-Moon; Park, Jeong Wook; Chung, Jae Myun; Moon, Heui-Soo; Cho, Soohyun; Seo, Jong-Geun; Kim, Soo-Kyoung; Choi, Yun-Ju; Chung, Chin-Sang; Cho, Soo-Jin | Ewha Womans Univ, Mokdong Hosp, Coll Med, Seoul, South Korea; Seoul Natl Univ, Seoul Natl Univ Hosp, Coll Med, Seoul, South Korea; Sungkyunkwan Univ, Sch Med, Kangbuk Samsung Hosp, Seoul, South Korea; Eulji Univ, Eulji Hosp, Seoul, South Korea; Yonsei Univ, Coll Med, Severance Hosp, Seoul, South Korea; Chung Ang Univ Hosp, Seoul, South Korea; Catholic Univ Korea, Coll Med, Suwon, South Korea; Ewha Womans Univ, Seoul Hosp, Coll Med, Seoul, South Korea; Hallym Univ, Coll Med, Chuncheon Sacred Heart Hosp, Chunchon, South Korea; Korea Univ, Coll Med, Seoul, South Korea; Chungnam Natl Univ, Coll Med, Daejeon, South Korea; Catholic Univ Korea, Uijeongbu St Marys Hosp, Coll Med, Uijongbu, South Korea; Inje Univ, Coll Med, Seoul, South Korea; Eulji Univ, Uijongbu, South Korea; Kyungpook Natl Univ, Sch Med, Daegu, South Korea; Gyeongsang Natl Univ, Coll Med, Jinjoo, South Korea; Gyeonsang Natl Univ Hosp, Jinjoo, South Korea; Dr Chois Neurol Clin, Jeonju, South Korea; Sungkyunkwan Univ, Sch Med, Samsung Med Ctr, Neurosci Ctr, Seoul, South Korea; Hallym Univ, Coll Med, Dongtan Sacred Heart Hosp, Hwaseong, South Korea | Kim, Seung Woo/HOF-6634-2023; Cho, Soo JIn/AFA-0831-2022; Lee, Joo/C-3851-2013; Kim, Yong-Jae/JQW-5758-2023; Kim, Jung Oh/JDC-5061-2023 | CEPHALALGIA | CEPHALALGIA | 0333-1024 | 1468-2982 | 43 | 1supp | SCIE | CLINICAL NEUROLOGY;NEUROSCIENCES | 2023 | 5 | 11.2 | 0 | English | 2023 | 2023-09 | 바로가기 | 바로가기 | |||||||||||||||
| ○ | ○ | Article | Identification of a novel class of cortisol biosynthesis inhibitors and its implications in a therapeutic strategy for hypercortisolism | Aims: Dysregulation of adrenocortical steroid (corticosteroids) biosynthesis leads to pathological conditions such as Cushing's syndrome. Although several classes of steroid biosynthesis inhibitors have been developed to treat cortisol overproduction, limitations such as insufficient efficacy, adverse effects, and/or tolerability still remain. The present study aimed to develop a new class of small molecules that inhibit cortisol production, and investigated their putative modes of action.Main methods: We screened an in-house chemical library with drug-like chemical scaffolds using human adrenocortical NCI-H295R cells. We then evaluated and validated the effects of the selected compounds at multiple regulatory steps of the adrenal steroidogenic pathway. Finally, genome-wide RNA expression analysis coupled with gene enrichment analysis was conducted to infer possible action mechanisms.Key findings: A subset of benzimidazolylurea derivatives, including a representative compound (designated as CJ28), inhibited both basal and stimulated production of cortisol and related intermediate steroids. CJ28 attenuated the mRNA expression of multiple genes involved in steroidogenesis and cholesterol biosynthesis. Furthermore, CJ28 significantly attenuated de novo cholesterol biosynthesis, which contributed to its suppression of cortisol production.Significance: We identified a novel chemical scaffold that exerts inhibitory effects on cortisol and cholesterol biosynthesis via coordinated transcriptional silencing of gene expression networks. Our findings also reveal an additional adrenal-directed pharmacological strategy for hypercortisolism involving a combination of inhibitors targeting steroidogenesis and de novo cholesterol biosynthesis. | Kim, Soo Hyun; Son, Gi Hoon; Seok, Joo Young; Chun, Sung Kook; Yun, Hwayoung; Jang, Jaebong; Suh, Young-Ger; Kim, Kyungjin; Jung, Jong-Wha; Chung, Sooyoung | Ewha Womans Univ, Scranton Coll, Dept Brain & Cognit Sci, Seoul 03760, South Korea; Korea Univ, Coll Med, Dept Biomed Sci, Seoul 02841, South Korea; Korea Univ, Coll Med, Dept Legal Med, Seoul 02841, South Korea; Kyungpook Natl Univ, Res Inst Pharmaceut Sci, Coll Pharm, Daegu 41566, South Korea; Univ Calif Irvine, Dept Biol Chem, Irvine, CA 92697 USA; Pusan Natl Univ, Coll Pharm & Res Inst Drug Dev, Busan 46241, South Korea; Korea Univ, Coll Pharm, Sejong 30019, South Korea; CHA Univ, Coll Pharm, Pochon 11160, South Korea; Daegu Gyeongbuk Inst Sci & Technol DGIST, Dept Brain Sci, Daegu 42988, South Korea | Kim, Soo-Hyun/D-1577-2019 | 58244723700; 7003374073; 58246395300; 56498529600; 26032484200; 36025428900; 7202260475; 36487993300; 26032128600; 7404292716 | jungj@knu.ac.kr;csooy@ewha.ac.kr; | LIFE SCIENCES | LIFE SCI | 0024-3205 | 1879-0631 | 325 | SCIE | MEDICINE, RESEARCH & EXPERIMENTAL;PHARMACOLOGY & PHARMACY | 2023 | 5.2 | 11.2 | 0.41 | 2025-06-25 | 2 | 2 | Adrenal gland; Steroidogenesis; Corticosteroids; Cortisol; Cholesterol; Benzimidazolylureas | ACUTE REGULATORY PROTEIN; TRANSCRIPTIONAL REGULATION; BINDING-PROTEIN; STEROIDOGENESIS; RECEPTORS; GENES; PROTEOLYSIS; EXPRESSION; PATHWAY; STAR | Adrenal gland; Benzimidazolylureas; Cholesterol; Corticosteroids; Cortisol; Steroidogenesis | Adrenal Cortex Hormones; Cholesterol; Cushing Syndrome; Humans; Hydrocortisone; Steroids; benzimidazolylurea derivative; cholesterol; cj28; hydrocortisone; messenger RNA; metyrapone; steroid hormone antagonist; transcriptome; unclassified drug; cholesterol; corticosteroid; hydrocortisone; steroid; adrenal gland; Article; cell culture; cholesterol synthesis; combination drug therapy; controlled study; drug identification; drug mechanism; drug screening; drug structure; gene set enrichment analysis; gene silencing; genome-wide association study; human; human cell; hypercortisolism; IC50; NCI-H295R cell line; RNA sequencing; steroidogenesis; validation process; Cushing syndrome; metabolism | English | 2023 | 2023-07-15 | 10.1016/j.lfs.2023.121744 | 바로가기 | 바로가기 | 바로가기 | 바로가기 | ||
| ○ | ○ | Article | Lupenone attenuates thapsigargin-induced endoplasmic reticulum stress and apoptosis in pancreatic beta cells possibly through inhibition of protein tyrosine kinase 2 activity | Aims: Prolonged high levels of cytokines, glucose, or free fatty acids are associated with diabetes, elevation of cytosolic Ca2+ concentration ([Ca2+]C), and depletion of Ca2+ concentration in the endoplasmic reticulum (ER) of pancreatic beta cells. This Ca2+ imbalance induces ER stress and apoptosis. Lupenone, a lupan-type tri-terpenoid, is beneficial in diabetes; however, its mechanism of action is yet to be clarified. This study evaluated the protective mechanism of lupenone against thapsigargin-induced ER stress and apoptosis in pancreatic beta cells.Materials and methods: MIN6, INS-1, and native mouse islet cells were used. Western blot for protein expressions, measurement of [Ca2+]C, and in vivo glucose tolerance test were mainly performed.Key findings: Thapsigargin increased the protein levels of cleaved caspase 3, cleaved PARP, and the phosphor-ylated form of JNK, ATF4, and CHOP. Thapsigargin increased the interaction between stromal interaction molecule1 (Stim1) and Orai1, enhancing store-operated calcium entry (SOCE). SOCE is further activated by protein tyrosine kinase 2 (Pyk2), which is Ca2+-dependent and phosphorylates the tyrosine residue at Y361 in Stim1. Lupenone inhibited thapsigargin-mediated Pyk2 activation, suppressed [Ca2+]C, ER stress, and apoptosis. Lupenone restored impaired glucose-stimulated insulin secretion effectuated by thapsigargin and glucose intolerance in a low-dose streptozotocin-induced diabetic mouse model.Significance: These results suggested that lupenone attenuated thapsigargin-induced ER stress and apoptosis by inhibiting SOCE; this may be due to the hindrance of Pyk2-mediated Stim1 tyrosine phosphorylation. In beta cells that are inevitably exposed to frequent [Ca2+]C elevation, the attenuation of abnormally high SOCE would be beneficial for their survival. | Song, Seung-Eun; Shin, Su-Kyung; Kim, Yong-Woon; Do, Young Rok; Lim, Ae Kyoung; Bae, Jae-Hoon; Jeong, Gil-Saeng; Im, Seung-Soon; Song, Dae-Kyu | Keimyung Univ, Dept Physiol, Sch Med, Daegu, South Korea; Keimyung Univ, Obes Mediated Dis Res Ctr, Sch Med, Daegu, South Korea; Kyungpook Natl Univ, Dept Food Sci & Nutr, Daegu, South Korea; Yeungnam Univ, Dept Physiol, Sch Med, Daegu, South Korea; Keimyung Univ, Dept Internal Med, Dongsan Med Ctr, Daegu, South Korea; Keimyung Univ, Coll Pharm, Daegu, South Korea; Keimyung Univ, Dept Physiol, Sch Med, 1095 Dalgubeol Daero, Daegu 42601, South Korea; Daegu Technopk Oriental Med Beauty Ctr, Daegu, South Korea; Chungnam Natl Univ, Coll Pharm, Daejeon, South Korea | 36574341400; 23988149900; 55699493900; 8960168300; 58313812600; 7201386763; 57204396456; 57211749547; 7402443802 | dksong@kmu.ac.kr; | LIFE SCIENCES | LIFE SCI | 0024-3205 | 1879-0631 | 332 | SCIE | MEDICINE, RESEARCH & EXPERIMENTAL;PHARMACOLOGY & PHARMACY | 2023 | 5.2 | 11.2 | 0.41 | 2025-06-25 | 2 | 2 | Lupenone; Beta-cell; ER stress; Apoptosis; Store-operated calcium entry; Protein tyrosine kinase 2 | ER STRESS; CALCIUM-ENTRY; CA2+ CHANNELS; STIM1; ACTIVATION; BINDING; PHOSPHORYLATION; DEPLETION; INSULIN; HEALTH | 2-Aminoethoxydiphenyl borate (PubChem CID: 1598); 4-Phenylbutyric acid (PubChem CID: 4775); Apoptosis; Beta-cell; Cyclopiazonic acid (PubChem CID: 54695722); ER stress; KN-93 (PubChem CID: 5312122); Lupenone; Lupenone (PubChem CID: 92158); Protein tyrosine kinase 2; Sodium orthovanadate (PubChem CID: 61671); SP600125 (PubChem CID: 8515); Store-operated calcium entry; Streptozotocin (PubChem CID: 29327); Thapsigargin (PubChem CID: 446378); W-7 (PubChem CID: 124887) | Animals; Apoptosis; Calcium; Cell Line; Diabetes Mellitus; Endoplasmic Reticulum Stress; Focal Adhesion Kinase 1; Focal Adhesion Kinase 2; Glucose; Insulin-Secreting Cells; Mice; Phosphorylation; Thapsigargin; Triterpenes; Tyrosine; 2 aminoethoxydiphenylborane; 4 phenylbutyric acid; activating transcription factor 4; anthra[1,9 cd]pyrazol 6(2h) one; calcium ion; calcium release activated calcium channel 1; caspase 3; cyclopiazonic acid; focal adhesion kinase 1; focal adhesion kinase 2; glucose; growth arrest and DNA damage inducible protein 153; lupane derivative; lupenone; n (6 aminohexyl) 5 chloro 1 naphthalenesulfonamide; n [2 [[n [3 (4 chlorophenyl) 2 propenyl] n methylamino]methyl]phenyl] n (2 hydroxyethyl) 4 methoxybenzenesulfonamide; nicotinamide adenine dinucleotide adenosine diphosphate ribosyltransferase; streptozocin; stress activated protein kinase; stromal interaction molecule 1; thapsigargin; tyrosine; unclassified drug; vanadate sodium; calcium; focal adhesion kinase 1; focal adhesion kinase 2; glucose; lupenone; thapsigargin; triterpene; tyrosine; animal cell; animal experiment; animal model; animal tissue; apoptosis; Article; cell protection; cell survival; controlled study; drug mechanism; endoplasmic reticulum stress; enzyme activation; enzyme activity; enzyme inhibition; glucose intolerance; glucose tolerance test; in vivo study; INS-1 cell line; insulin release; low drug dose; male; MIN6 cell line; mouse; mouse model; nonhuman; pancreas islet beta cell; protein cleavage; protein expression; protein phosphorylation; protein protein interaction; rat; store operated calcium entry; streptozotocin-induced diabetes mellitus; Western blotting; animal; apoptosis; cell line; diabetes mellitus; endoplasmic reticulum stress; metabolism; phosphorylation | English | 2023 | 2023-11-01 | 10.1016/j.lfs.2023.122107 | 바로가기 | 바로가기 | 바로가기 | 바로가기 | |||
| ○ | ○ | Article | Photochemistry of Thymine in Solution and DNA Revealed by an Electrostatic Embedding QM/MM Combined with Mixed-Reference Spin-Flip TDDFT | The photochemistry of nucleobases, important for their role as building blocks of DNA, is largely affected by the electrostatic environment in which they are soaked. For example, despite the numerous studies of thymine in solution and DNA, there is still a debate on the photochemical deactivation pathways after UV absorption. Many theoretical models are oversimplified due to the lack of computationally accurate and efficient electronic structure methodologies that capture excited state electron correlation effects when nucleobases are embedded in large electrostatic media. Here, we combine mixed-reference spin-flip time-dependent density functional theory (MRSF-TDDFT) with electrostatic embedding QM/MM using electrostatic potential fittingfitted (ESPF) atomic charges, as a strategy to accurately and efficiently describe the electronic structure of chromophores polarized by an electrostatic medium. In particular, we develop analytic expressions for the energy and gradient of MRSF/MM based on the ESPF coupling using atom-centered grids and total charge conservation. We apply this methodology to the study of solvation effects on thymine photochemistry in water and thymine dimers in DNA. In the former, the combination of trajectory surface hopping (TSH) nonadiabatic molecular dynamics (NAMD) with MRSF/MM remarkably revealed accelerated deactivation decay pathways, which is consistent with the experimental decay time of & SIM;400 fs. The enhanced hopping rate can be explained by the preferential stabilization of corresponding conical interactions due to their increased dipole moments. Structurally, it is a consequence of characteristic methyl puckered geometries near the conical intersection region. For the thymine dimer in B-DNA, we found new photochemical pathways through conical intersections that could explain the formation of cyclobutadiene dimers and 6-4 photoproducts. | Huix-Rotllant, Miquel; Schwinn, Karno; Pomogaev, Vladimir; Farmani, Maryam; Ferre, Nicolas; Lee, Seunghoon; Choi, Cheol Ho | Aix Marseille Univ, CNRS, ICR, F-13013 Marseille, France; Kyungpook Natl Univ, Dept Chem, Daegu 41566, South Korea; CALTECH, Div Chem & Chem Engn, Pasadena, CA 91125 USA | Pomogaev, Vladimir/E-5049-2014; Ferre, Nicolas/K-8228-2012; Choi, Cheol Ho/AAA-4705-2020; Ferré, Nicolas/K-8228-2012; Huix-Rotllant, Miquel/J-3291-2016; Lee, Seunghoon/AAB-4846-2021 | 25634188900; 57210255844; 6603016010; 58054703700; 7003305008; 57194591254; 7402958948 | miquel.huix-rotllant@cnrs.fr;cchoi@knu.ac.kr; | JOURNAL OF CHEMICAL THEORY AND COMPUTATION | J CHEM THEORY COMPUT | 1549-9618 | 1549-9626 | 19 | 1 | SCIE | CHEMISTRY, PHYSICAL;PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | 2023 | 5.7 | 11.2 | 2.55 | 2025-06-25 | 19 | 19 | MOLECULAR-ORBITAL METHODS; GAUSSIAN-TYPE BASIS; ELECTRONIC-STRUCTURE; NUCLEIC-ACIDS; EXCITED-STATE; BASE-PAIRS; DYNAMICS; ADENINE; SPECTROSCOPY; PHOTOPHYSICS | Density Functional Theory; DNA; Molecular Dynamics Simulation; Pyrimidine Dimers; Static Electricity; Thymine; DNA; pyrimidine dimer; thymine; chemistry; density functional theory; molecular dynamics; static electricity | English | 2023 | 2023-01-10 | 10.1021/acs.jctc.2c01010 | 바로가기 | 바로가기 | 바로가기 | 바로가기 | |||
| ○ | ○ | Article | Restoring the saturation response of a PMT using pulse shape and artificial neural networks | The linear response of a photomultiplier tube (PMT) is a required property for photon counting and reconstruction of the neutrino energy. The linearity valid region and the saturation response of a PMT were investigated using a linear-alkylbenzene (LAB)-based liquid scintillator. A correlation was observed between the two different saturation responses, with pulse-shape distortion and pulse-area decrease. The observed pulse shape provides useful information for the estimation of the linearity region relative to the pulse area. This correlation-based diagnosis allows an in situ estimation of the linearity range, which was previously challenging. The measured correlation between the two saturation responses was employed to train an artificial neural network (ANN) to predict the decrease in pulse area from the observed pulse shape. The ANN-predicted pulse-area decrease enables a prediction of the ideal number of photoelectrons regardless of the saturation behavior. This pulse-shape-based machine-learning technique offers a novel method for restoring the saturation response of PMTs. | Lee, Hyun-Gi; Park, Jungsic | Chonnam Natl Univ, Ctr Precis Neutrino Res, Dept Phys, Gwangju 61186, South Korea; Kyungpook Natl Univ, Dept Phys, Daegu 41566, South Korea | 59105369700; 57077274100 | jungsicpark@knu.ac.kr; | PROGRESS OF THEORETICAL AND EXPERIMENTAL PHYSICS | PROG THEOR EXP PHYS | 2050-3911 | 2023 | 5 | SCIE | PHYSICS, MULTIDISCIPLINARY;PHYSICS, PARTICLES & FIELDS | 2023 | 6.2 | 11.2 | 0.25 | 2025-06-25 | 2 | 2 | LOADED LIQUID SCINTILLATOR; RECONSTRUCTION; TIME; JUNO | English | 2023 | 2023-05-02 | 10.1093/ptep/ptad047 | 바로가기 | 바로가기 | 바로가기 | 바로가기 | ||||||
| ○ | ○ | Article | Spectroscopic analysis, kinetic mechanism, computational docking, and molecular dynamics of active metabolites from the aerial parts of Astragalus membranaceus Bunge as tyrosinase inhibitors | A new isoflavane derivative (2), a new natural isoflavane (6), four new oleanane-type triterpenoid saponins (23, 25, 28, and 29), and twenty three known secondary metabolites (1, 3-5, 7-22, 24, 26, and 27) were isolated from the aerial parts of Astragalus membranaceus Bunge. The chemical structures of these compounds were elucidated through spectroscopic analysis and compared with those identified in previous studies. Tyrosinase inhibition ability of isolated compounds (1-29) was evaluated. Of these, compounds 3, 4, 6, and 14 exhibited inhibitory effects, with IC50 values ranging from 24.6 to 59.2 mu M. According to kinetic analysis, compounds 3 and 4 were non-competitive inhibitors of tyrosinase, whereas compounds 6 and 14 inhibited tyrosinase in uncom-petitive and competitive modes, respectively. Molecular docking analysis identified that compounds 3, 4, and 6 could bind to allosteric sites and compound 14 could bind to the catalytic site of tyrosinase, which is consistent with the results of kinetic studies. Molecular dynamics behaviors of the active compounds in complex with tyrosinase were investigated via 60 ns simulation which demonstrated their high stability. These findings indi-cate that the aerial parts of A. membranaceus are a potential source of natural tyrosinase inhibitors. | Khoa, Nguyen Manh; Phong, Nguyen Viet; Yang, Seo Young; Min, Byung Sun; Kim, Jeong Ah | Kyungpook Natl Univ, Coll Pharm, Vessel Organ Interact Res Ctr, VOICE MRC, Daegu 41566, South Korea; Kyungpook Natl Univ, Coll Pharm, BK21 FOUR Community Based Intelligent Novel Drug D, Daegu 41566, South Korea; Kyungpook Natl Univ, Res Inst Pharmaceut Sci, Daegu 41566, South Korea; Sangji Univ, Dept Pharmaceut Engn, Wonju 26339, South Korea; Daegu Catholic Univ, Coll Pharm, Drug Res & Dev Ctr, Gyeongbuk 38430, South Korea; Kyungpook Natl Univ, Coll Pharm, Daegu 41566, South Korea; Daegu Catholic Univ, Coll Pharm, Gyeongbuk 38430, South Korea | Nguyen, Viet Phong/AAQ-4207-2021 | 58142190700; 57205196739; 57215036954; 55663638200; 24722570900 | bsmin@cu.ac.kr;jkim6923@knu.ac.kr; | BIOORGANIC CHEMISTRY | BIOORG CHEM | 0045-2068 | 1090-2120 | 134 | SCIE | BIOCHEMISTRY & MOLECULAR BIOLOGY;CHEMISTRY, ORGANIC | 2023 | 4.5 | 11.2 | 2.5 | 2025-06-25 | 17 | 19 | Astragalus membranaceus; Oleanane-type triterpenoid saponins; Flavonoid; Tyrosinase; Kinetic analysis; Molecular docking; Molecular dynamics | DRYOPTERIS-CRASSIRHIZOMA; CHEMICAL-CONSTITUENTS; FLAVONOL GLYCOSIDES; IN-VITRO; SAPONINS; PHLOROGLUCINOLS; ISOFLAVONOIDS; DERIVATIVES; RHIZOMES; ROOTS | Astragalus membranaceus; Flavonoid; Kinetic analysis; Molecular docking; Molecular dynamics; Oleanane-type triterpenoid saponins; Tyrosinase | Enzyme Inhibitors; Kinetics; Molecular Docking Simulation; Molecular Dynamics Simulation; Molecular Structure; Monophenol Monooxygenase; Plant Components, Aerial; Structure-Activity Relationship; 2,4 dimethoxy 4 hydroxychalcone; 3 hydroxy 9,10 dimethoxypterocarpan; 3' o methylorobol; 3,8 dihydroxy 9,10 dimenthoxypterocarpan; 3,8 dihydroxy 9,10 dimethoxypterocarpan; 5 (6 hydroxychroman 3 yl) 2,3 dimethoxybenzene 1,4 diol; 7 hydroxy 3',4' dimethoxyisoflavane; astraciceran; astraisoolesaponin A1; astraisoolesaponin A2; astraisoolesaponin B; astramembraflavane A; astraoleanoside A; astraoleanoside B; astraoleanoside C; astraoleanoside D; cajanin; complanatuside; formononetin; isoflavan derivative; isomucronulatol; kaempferol 3 o neohesperidoside; kaempferol 3,4' diglucoside; kojic acid; loureirin A; maackiain; millepurpan; monophenol monooxygenase; oxygenase inhibitor; pendulone; prunetin; quercetin 3 o [beta dextro apiofuranosyl(1-2)beta dextro glucopyranoside; quercetin 3,4' diglucoside; santal; saponin derivative; triterpenoid; unclassified drug; enzyme inhibitor; acid hydrolysis; aerial plant part; Article; Astragalus membranaceus; binding kinetics; carbon nuclear magnetic resonance; controlled study; drug isolation; electronic circular dichroism; enzyme inhibition; enzyme kinetics; enzyme stability; IC50; in vitro study; inhibition kinetics; molecular docking; molecular dynamics; proton nuclear magnetic resonance; spectroscopy; aerial plant part; chemical structure; chemistry; kinetics; metabolism; molecular docking; structure activity relation | English | 2023 | 2023-05 | 10.1016/j.bioorg.2023.106464 | 바로가기 | 바로가기 | 바로가기 | 바로가기 | ||
| ○ | ○ | Article | The General Atomic and Molecular Electronic Structure System (GAMESS): Novel Methods on Novel Architectures | The primary focus of GAMESS over the last 5 years has been the development of new high-performance codes that are able to take effective and efficient advantage of the most advanced computer architectures, both CPU and accelerators. These efforts include employing density fitting and fragmentation methods to reduce the high scaling of well-correlated (e.g., coupled-cluster) methods as well as developing novel codes that can take optimal advantage of graphical processing units and other modern accelerators. Because accurate wave functions can be very complex, an important new functionality in GAMESS is the quasi-atomic orbital analysis, an unbiased approach to the understanding of covalent bonds embedded in the wave function. Best practices for the maintenance and distribution of GAMESS are also discussed. | Zahariev, Federico; Xu, Peng; Westheimer, Bryce M.; Webb, Simon; Galvez Vallejo, Jorge; Tiwari, Ananta; Sundriyal, Vaibhav; Sosonkina, Masha; Shen, Jun; Schoendorff, George; Schlinsog, Megan; Sattasathuchana, Tosaporn; Ruedenberg, Klaus; Roskop, Luke B.; Rendell, Alistair P.; Poole, David; Piecuch, Piotr; Pham, Buu Q.; Mironov, Vladimir; Mato, Joani; Leonard, Sam; Leang, Sarom S.; Ivanic, Joe; Hayes, Jackson; Harville, Taylor; Gururangan, Karthik; Guidez, Emilie; Gerasimov, Igor S.; Friedl, Christian; Ferreras, Katherine N.; Elliott, George; Datta, Dipayan; Cruz, Daniel Del Angel; Carrington, Laura; Bertoni, Colleen; Barca, Giuseppe M. J.; Alkan, Melisa; Gordon, Mark S. | Iowa State Univ, Dept Chem, Ames Lab, Ames, IA 50014 USA; VeraChem LLC, 12850 Middlebrook Rd,Ste 205, Germantown, MD 20874 USA; Australian Natl Univ, Res Sch Comp Sci, Canberra, ACT 2601, Australia; Anzus Inc, San Diego, CA 92131 USA; Old Dominion Univ, Dept Computat Modeling & Simulat Engn, Norfolk, VA 23529 USA; AFRL RQRP, Propellants Branch, Rocket Prop Div, Aerosp Syst Directorate,Air Force Res Lab, Edwards Afb, CA 93524 USA; Hewlett Packard Enterprise, Bloomington, MN 55425 USA; Flinders Univ S Australia, Adelaide, SA 5001, Australia; GEORGIA INST TECHNOL, SCH CHEM & BIOCHEM, ATHENS, GA 30332 USA; Michigan State Univ, Dept Chem, E Lansing, MI 48824 USA; Pacific Northwest Natl Lab, Phys Sci Div, Richland, WA 99352 USA; Frederick Natl Lab Canc Res, Adv Biomed & Computat Sci, Frederick, MD 21702 USA; Univ Colorado Denver, Dept Chem, Denver, CO 80217 USA; Kyungpook Natl Univ, Dept Chem Educ, Daegu 41566, South Korea; Johannes Kepler Univ Linz, Inst Microelect & Microsensors, Altenberger Str 69, A-4040 Linz, Austria; Argonne Natl Lab, Argonne Leadership Comp Facil, Lemont, IL 60439 USA; Michigan State Univ, Dept Chem, E Lansing, MI 48824 USA | ; Xu, Peng/Y-7827-2018; Barca, Giuseppe Maria Junior/J-2701-2014; Schoendorff, George/L-6756-2016; Shen, Jun/B-6977-2017; Piecuch, Piotr/C-4435-2011; Sattasathuchana, Tosaporn/AAJ-9871-2021; Barca, Giuseppe/O-2694-2019; Mato, Jose/A-5187-2011; Mato, Joani/FPM-7244-2022; Datta, Dipayan/AAP-1529-2021; Rendell, Alistair/A-4883-2008; Leang, Sarom/LMP-3300-2024; Pham, Buu/R-8590-2019; Gururangan, Kapil/JRX-6356-2023; Gerasimov, Igor/F-9147-2017 | 6505931840; 57095323400; 57204353137; 35575946500; 57216484228; 15137171100; 50861793400; 17435910000; 55726252100; 27667846100; 58678432800; 57192389715; 6603870437; 16686693900; 6604004285; 57216492638; 7003467631; 55175207300; 16203310700; 57193948626; 58678399500; 55139260400; 6603414015; 58678496800; 56450833900; 57160288600; 37074648000; 57202258853; 57466194500; 57219059069; 58678339300; 14830095900; 58678339400; 15135238300; 55605364200; 57188975333; 57201792161; 55959260600 | mark@si.msg.chem.iastate.edu; | JOURNAL OF CHEMICAL THEORY AND COMPUTATION | J CHEM THEORY COMPUT | 1549-9618 | 1549-9626 | 19 | 20 | SCIE | CHEMISTRY, PHYSICAL;PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | 2023 | 5.7 | 11.2 | 4.7 | 2025-06-25 | 40 | 36 | EXTENDED HUCKEL THEORY; INTERMOLECULAR PAULI REPULSION; FLIP CONFIGURATION-INTERACTION; GRAPHICAL PROCESSING UNITS; R-7 DISPERSION INTERACTION; COUPLED-CLUSTER METHODS; AUXILIARY BASIS-SETS; GAUSSIAN-BASIS SETS; MINIMAL BASIS-SETS; 2-ELECTRON INTEGRALS | English | 2023 | 2023-10-04 | 10.1021/acs.jctc.3c00379 | 바로가기 | 바로가기 | 바로가기 | 바로가기 | ||||
| ○ | ○ | Article | The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry | The developments of the open-source OpenMolcas chemistry software environment since spring 2020 are described, with a focus on novel functionalities accessible in the stable branch of the package or via interfaces with other packages. These developments span a wide range of topics in computational chemistry and are presented in thematic sections: electronic structure theory, electronic spectroscopy simulations, analytic gradients and molecular structure optimizations, ab initio molecular dynamics, and other new features. This report offers an overview of the chemical phenomena and processes OpenMolcas can address, while showing that OpenMolcas is an attractive platform for state-of-the-art atomistic computer simulations. | Manni, Giovanni Li; Galvan, Ignacio Fdez.; Alavi, Ali; Aleotti, Flavia; Aquilante, Francesco; Autschbach, Jochen; Avagliano, Davide; Baiardi, Alberto; Bao, Jie J.; Battaglia, Stefano; Birnoschi, Letitia; Blanco-Gonzalez, Alejandro; Bokarev, Sergey I.; Broer, Ria; Cacciari, Roberto; Calio, Paul B.; Carlson, Rebecca K.; Couto, Rafael Carvalho; Cerdan, Luis; Chibotaru, Liviu F.; Chilton, Nicholas F.; Church, Jonathan Richard; Conti, Irene; Coriani, Sonia; Cuellar-Zuquin, Juliana; Daoud, Razan E.; Dattani, Nike; Decleva, Piero; de Graaf, Coen; Delcey, Mickael G.; De Vico, Luca; Dobrautz, Werner; Dong, Sijia S.; Feng, Rulin; Ferre, Nicolas; Filatov (Gulak), Michael; Gagliardi, Laura; Garavelli, Marco; Gonzalez, Leticia; Guan, Yafu; Guo, Meiyuan; Hennefarth, Matthew R.; Hermes, Matthew R.; Hoyer, Chad E.; Huix-Rotllant, Miquel; Jaiswal, Vishal Kumar; Kaiser, Andy; Kaliakin, Danil S.; Khamesian, Marjan; King, Daniel S.; Kochetov, Vladislav; Krosnicki, Marek; Kumaar, Arpit Arun; Larsson, Ernst D.; Lehtola, Susi; Lepetit, Marie-Bernadette; Lischka, Hans; Rios, Pablo Lopez; Lundberg, Marcus; Ma, Dongxia; Mai, Sebastian; Marquetand, Philipp; Merritt, Isabella C. D.; Montorsi, Francesco; Morchen, Maximilian; Nenov, Artur; Vu Ha Anh Nguyen; Nishimoto, Yoshio; Oakley, Meagan S.; Olivucci, Massimo; Oppel, Markus; Padula, Daniele; Pandharkar, Riddhish; Quan Manh Phung; Plasser, Felix; Raggi, Gerardo; Rebolini, Elisa; Reiher, Markus; Rivalta, Ivan; Roca-Sanjuan, Daniel; Romig, Thies; Safari, Arta Anushirwan; Sanchez-Mansilla, Aitor; Sand, Andrew M.; Schapiro, Igor; Scott, Thais R.; Segarra-Marti, Javier; Segatta, Francesco; Sergentu, Dumitru-Claudiu; Sharma, Prachi; Shepard, Ron; Shu, Yinan; Staab, Jakob K.; Straatsma, Tjerk P.; Sorensen, Lasse Kragh; Tenorio, Bruno Nunes Cabral; Truhlar, Donald G.; Ungur, Liviu; Vacher, Morgane; Veryazov, Valera; Voss, Torben Arne; Weser, Oskar; Wu, Dihua; Yang, Xuchun; Yarkony, David; Zhou, Chen; Zobel, J. Patrick; Lindh, Roland | Max Planck Inst Solid State Res, Elect Struct Theory Dept, D-70569 Stuttgart, Germany; Uppsala Univ, Dept Chem BMC, SE-75123 Uppsala, Sweden; Univ Cambridge, Yusuf Hamied Dept Chem, Cambridge CB2 1EW, England; Univ Bologna, Dept Ind Chem Toso Montanari, I-40136 Bologna, Italy; Ecole Polytech Fed Lausanne, Theory & Simulat Mat THEOS, CH-1015 Lausanne, Switzerland; Ecole Polytech Fed Lausanne, Natl Ctr Computat Design & Discovery Novel Mat MA, CH-1015 Lausanne, Switzerland; SUNY Buffalo, Dept Chem, Buffalo, NY 14260 USA; Swiss Fed Inst Technol, Lab Phys Chem, CH-8093 Zurich, Switzerland; Univ Minnesota, Dept Chem, Chem Theory Ctr, 207 Pleasant St SE, Minneapolis, MN 55455 USA; Univ Minnesota, Minnesota Supercomp Inst, Minneapolis, MN 55455 USA; Univ Zurich, Dept Chem, Winterthurerstr 190, CH-8057 Zurich, Switzerland; Univ Manchester, Dept Chem, Manchester M13 9PL, Lancs, England; Bowling Green State Univ, Chem Dept, Bowling Green, OH 43403 USA; Tech Univ Munich, Sch Nat Sci, Chem Dept, D-85748 Garching, Germany; Univ Rostock, Inst Phys, D-18059 Rostock, Germany; Univ Groningen, Zernike Inst Adv Mat, Theoret Chem, NL-9747 AG Groningen, Netherlands; Univ Siena, Dipartimento Biotecnol Chim & Farm, I-53100 Siena, Italy; Univ Chicago, James Franck Inst, Pritzker Sch Mol Engn, Dept Chem,Chicago Ctr Theoret Chem, Chicago, IL 60637 USA; KTH Royal Inst Technol, Sch Engn Sci Chem Biotechnol & Hlth, Div Theoret Chem & Biol, SE-10691 Stockholm, Sweden; Univ Valencia, Inst Ciencia Mol, Paterna 46980, Spain; CSIC, IO, Madrid 28006, Spain; Katholieke Univ Leuven, Dept Chem, B-3001 Leuven, Belgium; Hebrew Univ Jerusalem, Inst Chem, IL-91904 Jerusalem, Israel; Tech Univ Denmark, Dept Chem, DK-2800 Lyngby, Denmark; HPQC Labs, Waterloo, ON N2T 2K9, Canada; HPQC Coll, Waterloo, ON N2T 2K9, Canada; Univ Trieste, CNR, IOM, I-34121 Trieste, Italy; Univ Trieste, Dipartimento Sci Chim & Farmaceut, I-34121 Trieste, Italy; Univ Rovira & Virgili, Dept Phys & Inorgan Chem, Tarragona 43007, Spain; ICREA, Barcelona 08010, Spain; Chalmers Univ Technol, Dept Chem & Chem Engn, S-41296 Gothenburg, Sweden; Northeastern Univ, Dept Chem & Chem Biol, Dept Phys, Boston, MA 02115 USA; Northeastern Univ, Dept Chem Engn, Boston, MA 02115 USA; Fudan Univ, Dept Chem, Shanghai 200433, Peoples R China; Aix Marseille Univ, CNRS, UMR 7273, ICR, F-13013 Marseille, France; Kyungpook Natl Univ, Dept Chem, Daegu 702701, South Korea; Univ Vienna, Inst Theoret Chem, Fac Chem, A-1090 Vienna, Austria; Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China; Chinese Acad Sci, Dalian Inst Chem Phys, Ctr Theoret Computat Chem, Dalian 116023, Peoples R China; SLAC Natl Accelerator Lab, SSRL, Menlo Pk, CA 94025 USA; Univ Washington, Dept Chem, Seattle, WA 98195 USA; Univ Gdansk, Inst Theoret Phys & Astrophys, Fac Math Phys & Informat, PL-80952 Gdansk, Poland; Lund Univ, Div Theoret Chem, Chem Ctr, SE-22100 Lund, Sweden; Mol Sci Software Inst, Blacksburg, VA 24061 USA; Univ Helsinki, Dept Chem, FI-00014 Helsinki, Finland; Inst Neel, Condensed Matter Theory Grp, F-38042 Grenoble, France; Inst Laue Langevin, Theory Grp, F-38042 Grenoble, France; Texas Tech Univ, Dept Chem & Biochem, Lubbock, TX 79409 USA; Uppsala Univ, Angstrom Lab, Dept Chem, SE-75120 Uppsala, Sweden; Nantes Univ, CNRS, CEISAM, F-44000 Nantes, France; Natl Univ Singapore, Dept Chem, Singapore 117543, Singapore; Univ Dublin, Sch Phys, Trinity Coll Dublin, Dublin 2, Ireland; Kyoto Univ, Grad Sch Sci, Kyoto 6068502, Japan; Nagoya Univ, Grad Sch Sci, Dept Chem, Nagoya, Aichi 4648602, Japan; Nagoya Univ, Inst Transformat Biomol WPI ITbM, Nagoya, Aichi 4648601, Japan; Loughborough Univ, Dept Chem, Loughborough LE11 3TU, Leics, England; Quantum Mat & Software LTD, London EC1V 2NX, England; Inst Laue Langevin, Sci Comp Grp, F-38042 Grenoble, France; ENSL, CNRS, UMR 5182, Lab Chim, 46 Allee Italie, F-69364 Lyon, France; Butler Univ, Dept Chem & Biochem, Indianapolis, IN 46208 USA; Univ Calif Irvine, Dept Chem, Irvine, CA 92697 USA; AI Cuza Univ Iasi, RECENT AIR, Lab RA 03, Iasi 700506, Romania; Argonne Natl Lab, Chem Sci & Engn Div, Lemont, IL 60439 USA; Oak Ridge Natl Lab, Natl Ctr Computat Sci, Oak Ridge, TN 37831 USA; Univ Alabama, Dept Chem & Biochem, Tuscaloosa, AL 35487 USA; Univ Southern Denmark, Univ Lib, DK-5230 Odense M, Denmark; Johns Hopkins Univ, Dept Chem, Baltimore, MD 21218 USA; Uppsala Univ, Uppsala Ctr Computat Chem UC3, SE-75123 Uppsala, Sweden | Fernández Galván, Ignacio/H-4367-2013; Church, Jonathan/AEJ-5201-2022; King, Daniel/K-6804-2019; Bao, Jie/R-9000-2017; Oakley, Meagan/AAW-8636-2021; Bokarev, Sergey/S-8682-2017; Cerdan, Luis/E-8612-2011; Autschbach, Jochen/S-5472-2016; Rios, Pablo/E-7791-2012; Mai, Sebastian/ABA-6012-2021; Battaglia, Stefano/JDC-9064-2023; Marquetand, Philipp/AFQ-1956-2022; Manni, Giovanni/D-2377-2014; Straatsma, T/A-4099-2008; Sergentu, Dumitru-Claudiu/Y-4857-2019; De Vico, Luca/HFZ-7775-2022; Plasser, Felix/C-1149-2013; OLIVUCCI, MASSIMO/O-2588-2019; Ferré, Nicolas/K-8228-2012; De Vico, Luca/D-2267-2009; Hoyer, Chad/I-5154-2014; Gonzalez, Leticia/G-7770-2012; Dobrautz, Werner/ISU-6538-2023; Segarra-Martí, Javier/N-8176-2014; Tenorio, Bruno/S-8776-2019; Rivalta, Ivan/A-3579-2012; veryazov, valera/AAB-7765-2019; Broer, Ria/KXR-3778-2024; Ungur, Liviu/G-2057-2012; Guo, Meiyuan/D-3175-2012; JAISWAL, Vishal Kumar/AIB-9523-2022; Kaliakin, Danil/L-4713-2019; Baiardi, Alberto/C-3890-2015; Daoud, Razan/JHU-2760-2023; Couto, Rafael/D-2493-2017; Merritt, Isabella/HTP-0885-2023; Nenov, Artur/ABA-9128-2021; Phung, Quan/LCD-6530-2024; Truhlar, Donald/G-7076-2015; Blanco-Gonzalez, Alejandro/IQV-8363-2023; Montorsi, Francesco/AAN-2473-2020; Larsson, Ernst/ABF-5928-2020; Vacher, Morgane/AAL-2417-2020; Schapiro, Igor/C-7335-2014; Padula, Daniele/F-2866-2012; Chibotaru, Liviu/ACJ-8816-2022; Lehtola, Susi/H-1828-2013; Delcey, Mickaël/C-3530-2009; Sharma, Prachi/HGD-0637-2022; Coriani, Sonia/B-6424-2011; Conti, Irene/AAI-1189-2020; Huix-Rotllant, Miquel/J-3291-2016; Segatta, Francesco/AAJ-6962-2020; Kragh Sørensen, Lasse/KBD-1764-2024; GARAVELLI, MARCO/P-5510-2015; Avagliano, Davide/GRO-1674-2022; Marquetand, Philipp/A-9118-2011; Dong, Sijia/G-3809-2010; Aquilante, Francesco/L-6147-2013; de Graaf, Coen/A-5677-2008; Shu, Yinan/Y-7940-2019; Lindh, Roland/F-3471-2012; Reiher, Markus/F-9265-2018; Roca-Sanjuan, Daniel/N-6813-2014; Oppel, Markus/O-3198-2019 | 25959658200; 57203883114; 57203032555; 57211795676; 6505769722; 57206407510; 57208506252; 55346143100; 57197755345; 57194573478; 57202761615; 57221253472; 13905735300; 7003953876; 57460763100; 57209217553; 56031981500; 58343010900; 24280548900; 7004417837; 36344521600; 55488721100; 16300846100; 7004159827; 58131975900; 58131786600; 59825769100; 7003712495; 7006392469; 36670986900; 6507269968; 57203393922; 36975069000; 57195294502; 7003305008; 7005134246; 7006451975; 7004243530; 7202218586; 57197867944; 56384852200; 57213328862; 57205738890; 55855688200; 25634188900; 56600166600; 58133138700; 56517000800; 44261418800; 57216454997; 57201551912; 6603189670; 59373794000; 57217604769; 55586137400; 7003684293; 7004651091; 14016120800; 7005033001; 7402075544; 55801754400; 6508183906; 57252592800; 57442135800; 57221155168; 25931586100; 57451279500; 14829439400; 57194699366; 7005041141; 6603911855; 24463809800; 57191250235; 55099048900; 28568073700; 55940201100; 35759399900; 57203176558; 11739651000; 14025941300; 58132946400; 58133138800; 57729493000; 25655393000; 14051021800; 57195916556; 55295883500; 57194507906; 56406450300; 57200628775; 7102027310; 55842020900; 57785695800; 6701612707; 17347472900; 57191158593; 35419333100; 22434101300; 55309002400; 6602838163; 57640422300; 56538564700; 55488314900; 55683795400; 7004598670; 56824722000; 7003595106; 7004262059 | g.limanni@fkf.mpg.de;Ignacio.Fernandez@kemi.uu.se;roland.lindh@kemi.uu.se; | JOURNAL OF CHEMICAL THEORY AND COMPUTATION | J CHEM THEORY COMPUT | 1549-9618 | 1549-9626 | 19 | 20 | SCIE | CHEMISTRY, PHYSICAL;PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | 2023 | 5.7 | 11.2 | 21.34 | 2025-06-25 | 171 | 166 | DENSITY-FUNCTIONAL THEORY; 2ND-ORDER PERTURBATION-THEORY; UNITARY-GROUP APPROACH; FULL CONFIGURATION-INTERACTION; MATRIX RENORMALIZATION-GROUP; CONSISTENT-FIELD METHOD; ANO BASIS-SETS; GENERALIZED GRADIENT APPROXIMATION; CORRELATED-PARTICIPATING-ORBITALS; PARAMAGNETIC METAL-COMPLEXES | ab initio calculation; article; cheminformatics; computer simulation; conformation; molecular dynamics; simulation; software; spectroscopy; spring | English | 2023 | 2023-05-22 | 10.1021/acs.jctc.3c00182 | 바로가기 | 바로가기 | 바로가기 | 바로가기 | |||
| ○ | ○ | Article | Toward Accurate Prediction of Ion Mobility in Organic Semiconductors by Atomistic Simulation | A multiscale scheme (MLMS: Multi-Level Multi -Scale) to predict the ion mobility (mu) of amorphous organic semiconductors is proposed, which was successfully applied to the hole mobility predictions of 14 organic systems. An inverse relationship between mu and reorganization energy is observed due to local polaronic distortions. Another moderate inverse correlation between mu and distribution of site energy change exists, representing the effects of geometric flexibility. The former and the latter represent the intramolecular and intermolecular geometric effects, respectively. In addition, a linear correlation between transfer coupling and mu is observed, showing the importance of orbital overlaps between monomers. Especially, the highest hole mobility of C6-2TTN is due to its large transfer coupling. On the other hand, another high hole mobility of CBP turned out to come from the high first neighbor density (rho FND) of its first self-solvation, emphasizing the proper description of amorphous structural configurations with a sufficiently large number of monomers. In general, systems with either unusually high transfer coupling or high first neighbor density can potentially have high mu regardless of geometric effects. Especially, the newly suggested design parameter, rho FND, is pointing to a new direction as opposed to the traditional pi-conjugation strategy. | Nakata, Hiroya; Kitoh-Nishioka, Hirotaka; Sakai, Wakana; Choi, Cheol Ho | Kindai Univ, Fac Sci & Engn, Dept Energy & Mat, Higashiosaka, Osaka 5778502, Japan; Kyocera Corp, Res Inst Adv Mat & Devices, Kyoto 6190237, Japan; Kyungpook Natl Univ, Dept Chem, Daegu 41566, South Korea | Choi, Cheol Ho/AAA-4705-2020 | 55305767500; 55443012900; 58103964800; 7402958948 | hiroya.nakata.gt@kyocera.jp;cchoi@knu.ac.kr; | JOURNAL OF CHEMICAL THEORY AND COMPUTATION | J CHEM THEORY COMPUT | 1549-9618 | 1549-9626 | 19 | 5 | SCIE | CHEMISTRY, PHYSICAL;PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | 2023 | 5.7 | 11.2 | 0.4 | 2025-06-25 | 3 | 3 | MOLECULAR-ORBITAL METHOD; DENSITY-FUNCTIONAL THEORY; OPEN-SHELL SYSTEMS; CHARGE-TRANSPORT; HARTREE-FOCK; ELONGATION METHOD; HOLE TRANSPORT; HOST MATERIALS; FRAGMENTATION; CHEMISTRY | English | 2023 | 2023-03-14 | 10.1021/acs.jctc.2c01221 | 바로가기 | 바로가기 | 바로가기 | 바로가기 | ||||
| ○ | ○ | Article | A new approach to stabilize the electrochemical performance of Li metal batteries through the structure alteration of CNT scaffolds | Recently, interest in Li-metal batteries (LMBs) has been revived because the high specific capacity and lowest operating potential of Li-metal anodes help in resolving the existing issues of conventional Li-ion batteries. Unfortunately, the main problems associated with poor coulombic efficiency and dendritic Li formation impede the use of Li-metal anodes for commercial batteries. Among various strategies to address these intrinsic challenges of Li-metal anodes, the approach to utilize 3D current collectors has shown attractive results in terms of electrochemical stability. Herein, we assessed two different carbon nanotubes (e.g., double-walled nanotubes (DWNTs) and multi-walled nanotubes (MWNTs) scaffolds to study how the structure of carbon-based current collectors affects the coulombic effi-ciency and electrochemical stability of LMBs. As MWNTs have a more favorable structure for the reversible storage/release of Li-ion than DWNTs, they facilitate uniform and stable Li deposition over the entire surface of the MWNT matrix, thereby diminishing the growth of sharp dendritic Li. This resulting effect directly contributes to the stable operation of Li-metal cells at high current densities. Moreover, it has shown a remarkable improvement in electrochemical stability when the MWNT current collector was applied to the anode-free cell using a LiCoO2 cathode. The MWNT/LiCoO2 cell exhibited excellent cycle retention (97% at 50 cycles) with a high coulombic efficiency (99%). This work suggests that the material of the current collectors plays an apparently important role in the electrochemical stability of LMBs. | Kim, Junghwan; Choi, Junghyun; Kim, Patrick Joohyun | Kyungpook Natl Univ, Dept Appl Chem, Daegu 41566, South Korea; Korea Inst Ceram Engn & Technol, Energy Storage Mat Ctr, Jinju 52851, South Korea | 55966669500; 59883103900; 57195611779 | jchoi@kicet.re.kr;pjkim@knu.ac.kr; | CARBON | CARBON | 0008-6223 | 1873-3891 | 203 | SCIE | CHEMISTRY, PHYSICAL;MATERIALS SCIENCE, MULTIDISCIPLINARY | 2023 | 10.5 | 11.3 | 2.05 | 2025-06-25 | 17 | 21 | LITHIUM; ELECTROLYTE; ANODE; HOST | Collector efficiency; Electric current collectors; Lithium-ion batteries; Multiwalled carbon nanotubes (MWCN); Scaffolds; Stability; Coulombic efficiency; Current-collector; Dendritics; Double-walled nanotubes; Electrochemical performance; Electrochemical stabilities; Li metal; Metal anodes; Multi-walled nanotubes; New approaches; Anodes | English | 2023 | 2023-01-25 | 10.1016/j.carbon.2022.11.101 | 바로가기 | 바로가기 | 바로가기 | 바로가기 | |||||
| ○ | ○ | Letter | Allelic Enhancement of BEL.02 With the Single Nucleotide Variant, c.669G>T | Bae, Go Eun; Kim, Tae Yeul; Yu, HongBi; Seo, Ji-Young; Suh, Jang Soo; Chang, Soon Hee; Cho, Duck | Sungkyunkwan Univ, Dept Lab Med & Genet, Samsung Med Ctr, Sch Med, 81 Irwon Ro, Seoul 06351, South Korea; Sungkyunkwan Univ Sch, Dept Hlth Sci & Technol, SAIHST, Seoul, South Korea; Kyungpook Natl Univ, Sch Med, Dept Clin Pathol, 680 Gukchaebosang Ro, Daegu 41944, South Korea | Seo, Ji-Young/AFQ-2800-2022; Kim, Woo/AAG-1822-2019 | 57868768900; 57209220975; 57204178133; 57193445789; 57201729629; 57222602055; 7401737920 | marta10@hanmail.net;duck.cho@skku.edu; | ANNALS OF LABORATORY MEDICINE | ANN LAB MED | 2234-3806 | 2234-3814 | 43 | 1 | SCIE | MEDICAL LABORATORY TECHNOLOGY | 2023 | 4 | 11.3 | 0 | 2025-06-25 | 0 | 0 | BLOOD-GROUP; EXPRESSION | English | 2023 | 2023-01 | 10.3343/alm.2023.43.1.124 | 바로가기 | 바로가기 | 바로가기 | 바로가기 | |||||
| ○ | ○ | Article | Comparative analyses of eight primer sets commonly used to target the bacterial 16S rRNA gene for marine metabarcoding-based studies | Next-generation sequencing (NGS), especially metabarcoding, is commonly used to study the diversity and distribution of microbes in diverse ecosystems. The choice of primer set is critical, given the drawbacks of short amplicons and amplicon sequencing bias inherent to metabarcoding. However, comparative analyses of primer sets have rarely been conducted using field samples. In this study, we compared eight commonly used primer sets, all targeting hypervariable regions in the bacterial 16S rRNA gene: 27F/338R (V1-V2), V2f/V3r (V2-V3), PRK341F/PRK806R (V3-V4), 341F/785R (V3-V4), 515F/806RB (V4), 515F/806R (V4), 515F-Y/926R (V4-V5), and B969F/BA1406R (V6-V8). We conducted NGS in triplicate, with >0.8 billion bases in total using coastal seawater samples. The representation of bacterial community composition varied significantly across the eight primer sets, despite being from the same sample. The 27F/338R primer set showed the highest number of operational taxonomic units (OTUs) and read counts, and accounted for 68% of all the order-level taxa found. Remarkably, a novel complementary combination of two primer sets, 27F/338R and 515F/806RB, covered 89% of all the orders that were present. Compared to other primer sets, this combination detected more OTUs of the orders Pelagibacterales and Rhodobacterales, which are ubiquitous in the oceans. As such, use of this combination in future studies may help to reduce diversity bias in ocean-derived samples, in particular temperate coastal samples. | Lee, Hyeon Been; Jeong, Dong Hyuk; Cho, Byung Cheol; Park, Jong Soo | Kyungpook Natl Univ, Dept Oceanog, Daegu, South Korea; Seoul Natl Univ, Sch Earth & Environm Sci, Seoul, South Korea; Kunsan Natl Univ, Saemangeum Environm Res Ctr, Kunsan, South Korea | ; Park, Jong/AAJ-3576-2020 | 57337671100; 57338712200; 7401747485; 23486274100 | jongsoopark@knu.ac.kr; | FRONTIERS IN MARINE SCIENCE | FRONT MAR SCI | 2296-7745 | 10 | SCIE | MARINE & FRESHWATER BIOLOGY | 2023 | 2.8 | 11.3 | 1.94 | 2025-06-25 | 11 | 12 | bias; diversity; marine bacteria; next-generation sequencing; primer selection | ORD. NOV.; DIVERSITY; COMMUNITIES; OCEAN; BIODIVERSITY; PROKARYOTES; PATTERNS; FRESH | bias; diversity; marine bacteria; next-generation sequencing; primer selection | English | 2023 | 2023-10-09 | 10.3389/fmars.2023.1199116 | 바로가기 | 바로가기 | 바로가기 | 바로가기 | ||||
| ○ | Article | Comparative analysis of organelle genomes provides conflicting evidence between morphological similarity and phylogenetic relationship in diatoms | Diatoms (Bacillariophyta) are abundant phytoplankton groups in marine environments, which contribute approximately 20% of global carbon fixation through photosynthesis. Moreover, diatoms exhibit the highest species diversity (approximately 18,000 diatom species) among marine photosynthetic eukaryotes, which were identified by morphological characteristics. Molecular phylogenetic analyses could shed new insights into the evolutionary relationships of diverse diatom species. Nevertheless, a comprehensive understanding of the phylogenetic relationships of diatom species still remains unclear because the available molecular data are insufficient compared with their high species diversity. Furthermore, several novel diatom species were reported from field samples with no molecular evidence. In particular, the phylogenies of diatom species constructed using organelle genomes revealed that several diatom genera are paraphyletic with high supporting values. We constructed high-resolution phylogenetic trees of diatom species using organelle genomes (plastids and mitochondria) and compared the morphologies in several paraphyletic diatom genera. Especially, the clades Nitzschia and Thalassiosira include several different diatom genera with high phylogenetic supports. Our study demonstrated that some morphological characteristics (e.g., genus characters) of several diatom genera could not represent current genus boundaries. Based on the results, we highlight the necessity for taxonomic reinvestigation. To reestablish this in diatoms, it will be essential to incorporate more genome data from a broader range of taxon samples, along with a comparison of morphological characteristics. Copyright © 2024 Jeong and Lee. | Jeong, YuJin; Lee, JunMo | Department of Oceanography, Kyungpook National University, Daegu, South Korea; Department of Oceanography, Kyungpook National University, Daegu, South Korea, Kyungpook Institute of Oceanography, Kyungpook National University, Daegu, South Korea | 57226767747; 57217851052 | junmolee@knu.ac.kr; | Frontiers in Marine Science | FRONT MAR SCI | N/A | 2296-7745 | 10 | SCIE | MARINE & FRESHWATER BIOLOGY | 2023 | 2.8 | 11.3 | 0.35 | 2025-06-25 | 2 | diatom; genus boundary; multigene phylogeny; Nitzschia; organelle genome | English | Final | 2023 | 10.3389/fmars.2023.1283893 | 바로가기 | 바로가기 | 바로가기 | |||||||||
| ○ | ○ | Article | Effects of the addition of starches with different amylose contents on kimchi microbiota and metabolites | Starch paste, one of the ingredients used in kimchi, facilitates fermentation by acting as a nutrient source for microorganisms during the fermentation process. Changes in microbial communities and metabolites were investigated to understand the effects of starch with varying amylose contents on kimchi fermentation. Although adding starch paste changed the microbial profile of kimchi, there was no significant difference in the amylose content. In the starch paste-added kimchi, Leuconostoc, which is mainly involved in kimchi fermentation, was found to be relatively more abundant than in kimchi without starch. Furthermore, sugars such as glucose and mannitol had increased, but citric acid and tryptophan had decreased in the starch paste-supplemented kimchi. This indicates that adding starch paste can directly contribute to the taste of kimchi. Leuconostoc showed a negative correlation with many metabolites, except spermidine, suggesting that metabolite consumption was driven by Leuconostoc. Except for tryptophan metabolism, most of the metabolisms affected by the addition of starch were related to sugar metabolism. This study provides basic information for understanding the effect of starch, an essential ingredient in kimchi manufacturing, on the microorganisms and metabolites in kimchi. | Park, Seong-Eun; Cho, Kwang-Moon; Kim, Eun-Ju; Seo, Seung-Ho; Jeong, Duyun; Chung, Hyun-Jung; Son, Hong-Seok | Korea Univ, Coll Life Sci & Biotechnol, Dept Biotechnol, Seoul 02841, South Korea; AccuGene Inc, Incheon 21999, South Korea; Sonlab Inc, Seoul 02841, South Korea; Kyungpook Natl Univ, Dept Food, Food Serv Ind, Sangju 37224, South Korea; Chonnam Natl Univ, Div Food & Nutr, Gwangju 61186, South Korea | Son, Hongseok/AAR-8040-2021 | 57200095956; 56816101400; 57218589625; 57193165382; 55928435800; 57203059723; 7404006790; 25028993200 | hchung@jnu.ac.kr;sonhs@korea.ac.kr; | LWT-FOOD SCIENCE AND TECHNOLOGY | LWT-FOOD SCI TECHNOL | 0023-6438 | 1096-1127 | 175 | SCIE | FOOD SCIENCE & TECHNOLOGY | 2023 | 6 | 11.3 | 1.28 | 2025-06-25 | 9 | 9 | Kimchi; Starch paste; Fermentation; Microbial community; Metabolite | LACTIC-ACID BACTERIA; PHYSICOCHEMICAL PROPERTIES; RICE; FERMENTATION; COMMUNITIES; INSIGHTS | Fermentation; Kimchi; Metabolite; Microbial community; Starch paste | Amino acids; Biomolecules; Cyclodextrins; Fermentation; Metabolism; Microorganisms; Starch; Amylose content; Fermentation process; Kimchi; Leuconostoc; Microbial communities; Microbial metabolites; Microbial profiles; Microbiotas; Nutrient sources; Starch pastes; Metabolites | English | 2023 | 2023-02-01 | 10.1016/j.lwt.2023.114475 | 바로가기 | 바로가기 | 바로가기 | 바로가기 |
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